Information card for entry 4350031

Structure parameters

• Formula: C9 H24 Bi Br6 N3
• Calculated formula: C9 H24 Bi Br6 N3
• SMILES: [Bi]([Br-])([Br-])(Br)([Br-])(Br)Br.[NH3+]C1CC1.[NH3+]C1CC1.C1(CC1)[NH3+]
• Title of publication: Structural phase transition and dielectric anisotropy properties of a lead-free organic‒inorganic hybrid
• Authors of publication: Yang, Tao; Teng, Bing; Han, Shiguo; Li, Maofan; Xu, Zhiyun; Li, Yaobin; Liu, Yi; Luo, Junhua; Sun, Zhihua
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1761
• a: 29.2975 ± 0.0013 Å
• b: 8.137 ± 0.0003 Å
• c: 22.1923 ± 0.0009 Å
• α: 90°
• β: 126.24 ± 0.001°
• γ: 90°
• Cell volume: 4267 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No